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Molecule
O-Cresol
CAS: 95-48-7 · C7H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-48-7
- Molecular Formula
- C7H8O
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
95-48-7
SMILES
Cc1ccccc1O
InChI Key
QWVGKYWNOKOFNN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Names and Synonyms
- O-Cresol Synonym
- Phenol, 2-methyl- Synonym
- o-Cresol Synonym
- 2-Methylphenol Synonym
- o-Hydroxytoluene Synonym
- o-Methylphenol Synonym
- o-Oxytoluene Synonym
- 2-Cresol Synonym
- o-Methylphenylol Synonym
- 2-Hydroxytoluene Synonym
- o-Toluol Synonym
- 1-Hydroxy-2-methylbenzene Synonym
- o-Cresylic acid Synonym
- 1-Methyl-2-hydroxybenzene Synonym
- NSC 23076 Synonym
- NSC 36809 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.13999999999999 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.047 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Cresol | CAS Common Chemistry |
| Boiling Point | 191-192 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWVGKYWNOKOFNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | o-Cresol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.70062 | RDKit |
| 1.7006 | RDKit | |
| Molar Refractivity | 32.843799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 108.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 108.14 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O.
